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Showing structure for CHEM019233: Ethylmorphine
5359271 -OEChem-03112018233D 46 50 0 1 0 0 0 0 0999 V2000 -1.3093 -1.2177 1.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -3.4972 -0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 0.2639 0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 1.1124 0.6476 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0199 -0.5841 0.7124 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2082 -0.8528 -0.2237 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8116 0.5396 -0.5991 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0579 -1.7583 1.0088 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5246 0.1120 1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 0.2953 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 1.4623 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 1.3568 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 1.2918 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -2.9435 0.0142 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8055 -1.7020 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -0.0824 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 -2.6434 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 2.0071 -1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 2.2883 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 0.6136 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 1.6808 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5781 1.3013 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6854 0.9562 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 -1.4281 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 0.3656 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -2.1566 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 -0.6013 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 0.4020 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 1.2026 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.5172 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 2.1981 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 1.6448 2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -3.7357 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -1.5747 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 -3.2661 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 2.7984 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 3.1677 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 2.0879 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 2.5470 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 2.2515 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -3.6972 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 2.2670 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 1.3838 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4623 1.7259 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1406 -0.0054 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 0.8561 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 41 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5359271 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.14 11 0.14 12 0.27 13 -0.14 14 0.42 15 -0.29 16 0.08 17 -0.29 18 -0.15 19 0.27 2 -0.68 20 0.08 21 -0.15 22 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 4 -0.81 40 0.15 41 0.4 5 0.14 6 0.14 7 0.27 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 5 1 5 8 10 16 rings 6 10 13 16 18 20 21 rings 6 4 5 6 7 9 12 rings 6 5 6 7 10 11 13 rings 6 5 6 8 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051C6A700000001 > <PUBCHEM_MMFF94_ENERGY> 84.8849 > <PUBCHEM_FEATURE_SELFOVERLAP> 52.876 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18341617040069859584 10863032 1 17632006554754888910 10948715 1 18271240624979825820 11578080 2 17985267624037442272 12035758 1 18339348657730154330 12423570 1 17904795471416468130 12730499 353 18343312452792736499 12778500 126 17556600759539042041 12788726 201 17543359700859633439 13140716 1 18408040697661341699 14223421 5 18119525428055449605 16945 1 17970072342922748492 17980427 23 17897724499169177196 17980427 26 17416659450028771736 1813 80 16341468878046802398 20691752 17 18040713654246892871 20905425 154 17610051278948935190 22112679 90 17472142151238564838 22149856 69 18265359269708309257 22182313 1 18192739879839685443 23419403 2 17908749173417220530 23558518 356 16669393118183195676 23559900 14 17751924606060587821 25222932 49 16878807018422709473 2748010 2 18262257567520341591 3060560 45 18334863762305491047 350125 39 18263926531813776920 427121 178 18413103970070914056 4340502 62 18202005438793955291 458136 41 18342172237343080195 465052 167 17240776090109283641 495365 180 18131064913846203585 5845 1 10258497333482299506 5939293 188 17968105264870651069 6442390 28 18412266155454289539 7364860 26 18196649596979268695 81228 2 17761180590963796010 84936 31 17844230840073416855 > <PUBCHEM_SHAPE_MULTIPOLES> 450.74 6.62 3.09 1.55 9.01 2.5 0.19 -5.01 1.83 -1.02 -0.71 -0.62 -0.24 0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 1006.844 > <PUBCHEM_SHAPE_VOLUME> 237.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019233: Ethylmorphine
